element(s): ['Mn', 'O'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.396', '0.31193061', '0.49579608', '0.13541774', '0.96951647', '0.27729841', '0.66770153', '0.96711304', '0.21218044'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O', 'O'] representative atom coordinates = [[0.13541774 0.25 0.96951647] [0.27729841 0.25 0.66770153] [0.96711304 0.25 0.21218044]] spacegroup = 62 cell = [[9.396, 0, 0], [0, 2.9309, 0], [0, 0, 4.6585]] ========================================= Step Time Energy fmax BFGS: 0 16:35:39 -55.791153 7.330590 BFGS: 1 16:35:39 -57.645417 5.247709 BFGS: 2 16:35:39 -59.213060 4.022570 BFGS: 3 16:35:39 -60.324992 3.305272 BFGS: 4 16:35:40 -61.076640 2.309223 BFGS: 5 16:35:40 -61.662527 1.682034 BFGS: 6 16:35:40 -62.085449 2.138238 BFGS: 7 16:35:41 -62.429659 2.595643 BFGS: 8 16:35:41 -62.745007 3.191068 BFGS: 9 16:35:41 -63.016336 3.601630 BFGS: 10 16:35:42 -63.276051 3.905786 BFGS: 11 16:35:42 -63.535909 4.160288 BFGS: 12 16:35:42 -63.799328 4.396997 BFGS: 13 16:35:43 -64.058903 4.646135 BFGS: 14 16:35:43 -64.322433 4.880052 BFGS: 15 16:35:43 -64.607970 5.122733 BFGS: 16 16:35:44 -64.933323 5.339341 BFGS: 17 16:35:44 -65.321953 5.548359 BFGS: 18 16:35:44 -65.806140 5.763048 BFGS: 19 16:35:44 -66.418733 5.974665 BFGS: 20 16:35:45 -67.193294 6.194806 BFGS: 21 16:35:45 -68.161779 6.427963 BFGS: 22 16:35:46 -69.356414 6.666511 BFGS: 23 16:35:46 -70.816167 6.911494 BFGS: 24 16:35:46 -72.582290 7.156821 BFGS: 25 16:35:47 -74.687927 7.373661 BFGS: 26 16:35:47 -77.141777 7.545047 BFGS: 27 16:35:47 -79.890403 7.637615 BFGS: 28 16:35:48 -82.569573 7.598011 BFGS: 29 16:35:48 -85.288047 7.780892 BFGS: 30 16:35:49 -87.284760 7.788581 BFGS: 31 16:35:49 -88.484633 7.519664 BFGS: 32 16:35:49 -89.287512 7.109936 BFGS: 33 16:35:50 -89.912078 6.653966 BFGS: 34 16:35:50 -90.471506 6.226243 BFGS: 35 16:35:51 -91.013642 5.815786 BFGS: 36 16:35:51 -91.559640 5.420832 BFGS: 37 16:35:52 -92.117597 5.035677 BFGS: 38 16:35:52 -92.689147 4.748365 BFGS: 39 16:35:53 -93.267282 5.114468 BFGS: 40 16:35:53 -93.834392 5.508014 BFGS: 41 16:35:54 -94.342244 5.788828 BFGS: 42 16:35:54 -95.081984 5.924403 BFGS: 43 16:35:55 -96.562516 5.354236 BFGS: 44 16:35:55 -98.194265 5.750727 BFGS: 45 16:35:55 -100.033861 6.325321 BFGS: 46 16:35:56 -102.096043 7.006258 BFGS: 47 16:35:56 -104.431366 7.850369 BFGS: 48 16:35:57 -107.078550 8.862520 BFGS: 49 16:35:57 -110.072839 10.040351 BFGS: 50 16:35:57 -113.418914 11.309623 BFGS: 51 16:35:58 -117.051436 12.439999 BFGS: 52 16:35:58 -120.585440 12.846999 BFGS: 53 16:35:59 -123.210692 12.141727 BFGS: 54 16:35:59 -125.685393 10.107567 BFGS: 55 16:35:59 -127.486647 8.396846 BFGS: 56 16:36:00 -128.720057 7.837799 BFGS: 57 16:36:00 -129.967508 7.314916 BFGS: 58 16:36:01 -131.151306 7.548231 BFGS: 59 16:36:01 -132.466872 7.687064 BFGS: 60 16:36:02 -133.667943 7.993439 BFGS: 61 16:36:02 -135.058841 8.098824 BFGS: 62 16:36:03 -136.371539 8.338133 BFGS: 63 16:36:03 -137.976637 9.245126 BFGS: 64 16:36:03 -139.545707 10.300501 BFGS: 65 16:36:04 -141.263494 11.504682 BFGS: 66 16:36:04 -142.933589 12.286844 BFGS: 67 16:36:05 -144.569728 12.912410 BFGS: 68 16:36:05 -146.110129 13.301923 BFGS: 69 16:36:06 -147.552904 13.568834 BFGS: 70 16:36:06 -148.884184 13.657740 BFGS: 71 16:36:07 -150.098432 13.651301 BFGS: 72 16:36:07 -151.201899 13.558002 BFGS: 73 16:36:07 -152.215132 13.437044 BFGS: 74 16:36:08 -153.194686 13.299996 BFGS: 75 16:36:08 -154.145416 13.079144 BFGS: 76 16:36:09 -155.145942 12.873115 BFGS: 77 16:36:09 -156.113543 12.476237 BFGS: 78 16:36:10 -157.262363 12.256029 BFGS: 79 16:36:10 -158.256227 11.591718 BFGS: 80 16:36:11 -159.572264 11.292535 BFGS: 81 16:36:11 -160.704905 10.656991 BFGS: 82 16:36:12 -162.126327 11.369446 BFGS: 83 16:36:12 -163.467447 11.887798 BFGS: 84 16:36:13 -165.031167 12.572842 BFGS: 85 16:36:13 -166.586132 13.147107 BFGS: 86 16:36:13 -168.327482 13.792673 BFGS: 87 16:36:14 -170.064510 14.313526 BFGS: 88 16:36:14 -171.941740 14.723185 BFGS: 89 16:36:15 -173.793820 14.837143 BFGS: 90 16:36:15 -175.303482 14.576719 BFGS: 91 16:36:16 -176.378628 13.928575 BFGS: 92 16:36:16 -177.222789 13.016857 BFGS: 93 16:36:17 -177.825769 11.877951 BFGS: 94 16:36:18 -178.388287 10.628302 BFGS: 95 16:36:18 -178.827907 9.336065 BFGS: 96 16:36:19 -179.334606 8.068583 BFGS: 97 16:36:19 -179.778699 8.084893 BFGS: 98 16:36:20 -180.281166 8.280404 BFGS: 99 16:36:20 -180.769435 8.010136 BFGS: 100 16:36:21 -181.256077 7.691761 BFGS: 101 16:36:21 -181.740308 6.864987 BFGS: 102 16:36:22 -182.153318 6.118005 BFGS: 103 16:36:22 -182.448714 5.116277 BFGS: 104 16:36:23 -182.757696 4.541670 BFGS: 105 16:36:23 -183.031243 4.774854 BFGS: 106 16:36:24 -183.264447 5.155558 BFGS: 107 16:36:24 -183.486023 5.170341 BFGS: 108 16:36:25 -183.694448 5.092258 BFGS: 109 16:36:25 -183.894778 4.907767 BFGS: 110 16:36:26 -184.088885 4.647908 BFGS: 111 16:36:26 -184.277339 4.334179 BFGS: 112 16:36:27 -184.459816 3.989579 BFGS: 113 16:36:28 -184.635238 3.700529 BFGS: 114 16:36:28 -184.800372 3.400254 BFGS: 115 16:36:29 -184.953522 3.367168 BFGS: 116 16:36:29 -185.090225 3.719667 BFGS: 117 16:36:30 -185.180739 4.273154 BFGS: 118 16:36:30 -185.249963 4.841671 BFGS: 119 16:36:31 -185.304567 5.379335 BFGS: 120 16:36:31 -185.339923 5.817381 BFGS: 121 16:36:32 -185.363525 6.242449 BFGS: 122 16:36:32 -185.377484 6.610175 BFGS: 123 16:36:33 -185.386155 6.986172 BFGS: 124 16:36:33 -185.391192 7.291828 BFGS: 125 16:36:34 -185.394622 7.602182 BFGS: 126 16:36:34 -185.396454 7.775783 BFGS: 127 16:36:35 -185.397654 7.909407 BFGS: 128 16:36:35 -185.398143 7.934052 BFGS: 129 16:36:36 -185.398461 7.932953 BFGS: 130 16:36:36 -185.398503 7.921392 BFGS: 131 16:36:37 -185.398541 7.893675 BFGS: 132 16:36:37 -185.398549 7.888828 BFGS: 133 16:36:38 -185.398557 7.879885 BFGS: 134 16:36:39 -185.398560 7.878932 BFGS: 135 16:36:39 -185.398578 7.874427 BFGS: 136 16:36:40 -185.398614 7.869712 BFGS: 137 16:36:40 -185.398717 7.848009 BFGS: 138 16:36:41 -185.398889 7.841051 BFGS: 139 16:36:41 -185.400007 7.806729 BFGS: 140 16:36:42 -185.402276 7.766287 BFGS: 141 16:36:42 -185.408920 7.695384 BFGS: 142 16:36:43 -185.425799 7.596842 BFGS: 143 16:36:43 -185.471478 7.470087 BFGS: 144 16:36:44 -185.593829 7.362443 BFGS: 145 16:36:44 -185.925287 7.336513 BFGS: 146 16:36:45 -186.593516 6.904828 BFGS: 147 16:36:45 -187.197477 5.790077 BFGS: 148 16:36:46 -187.689210 4.588963 BFGS: 149 16:36:47 -188.091028 3.606136 BFGS: 150 16:36:47 -188.394119 2.689203 BFGS: 151 16:36:48 -188.615290 1.724873 BFGS: 152 16:36:48 -188.753650 0.871318 BFGS: 153 16:36:49 -188.816596 0.537339 BFGS: 154 16:36:49 -188.822380 0.437375 BFGS: 155 16:36:50 -188.824380 0.162498 BFGS: 156 16:36:50 -188.824611 0.072844 BFGS: 157 16:36:51 -188.824668 0.011949 BFGS: 158 16:36:51 -188.824678 0.005982 BFGS: 159 16:36:52 -188.824681 0.002154 BFGS: 160 16:36:53 -188.824681 0.000610 BFGS: 161 16:36:53 -188.824681 0.000122 BFGS: 162 16:36:54 -188.824681 0.000050 BFGS: 163 16:36:54 -188.824681 0.000010 BFGS: 164 16:36:55 -188.824681 0.000002 BFGS: 165 16:36:55 -188.824681 0.000000 BFGS: 166 16:36:56 -188.824681 0.000000 BFGS: 167 16:36:57 -188.824681 0.000000 BFGS: 168 16:36:57 -188.824681 0.000000 Minimization converged after 168 steps. Maximum force component: 7.828884646997132e-09 eV/Angstrom Maximum stress component: 4.904626794627479e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.14679693 0.25 0.88661748] [0.35320307 0.75 0.38661748] [0.85320307 0.75 0.11338252] [0.64679693 0.25 0.61338252] [0.39963697 0.25 0.85373077] [0.10036303 0.75 0.35373077] [0.60036303 0.75 0.14626923] [0.89963697 0.25 0.64626923] [0.02408591 0.25 0.39825577] [0.47591409 0.75 0.89825577] [0.97591409 0.75 0.60174423] [0.52408591 0.25 0.10174423]] cellpar = Cell([[7.779842204827555, 2.9779628711503983e-35, 0.0], [-6.323727163331247e-35, 2.350912844703346, 0.0], [0.0, 0.0, 3.4093754764412703]]) forces = [[-1.37247317e-09 2.31817904e-31 -1.66648143e-09] [ 1.37247317e-09 1.15908952e-31 -1.66648143e-09] [ 1.37247317e-09 5.79544761e-32 1.66648143e-09] [-1.37247317e-09 3.47726857e-31 1.66648143e-09] [ 2.46869566e-09 -9.27271617e-31 7.58236720e-10] [-2.46869566e-09 -9.27271617e-31 7.58236720e-10] [-2.46869566e-09 -9.44965699e-45 -7.58236720e-10] [ 2.46869566e-09 2.78181485e-30 -7.58236720e-10] [-7.43803927e-10 1.85454323e-30 7.82888465e-09] [ 7.43803927e-10 9.27271617e-31 7.82888465e-09] [ 7.43803927e-10 -4.63635809e-31 -7.82888465e-09] [-7.43803927e-10 -4.63635809e-31 -7.82888465e-09]] stress = [ 2.19207260e-10 -2.12033552e-10 4.90462679e-10 0.00000000e+00 0.00000000e+00 4.31313564e-32] energy per atom = -15.735390057072053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0